PhytoHub: Showing entry for Isourolithin A-3-glucuronide

Isourolithin A-3-glucuronide

Identification

PhytoHub ID

PHUB001648

Name

Isourolithin A-3-glucuronide

Systematic Name

9-hydroxy-urolithin-3-glucuronide

Synonyms

3,9-dihydroxy-urolithin-3-glucuronide
Isourolithin A-glucuronide

CAS Number

Not Available

Average Mass

404.327

Monoisotopic Mass

404.074346715

Chemical Formula

C₁₉H₁₆O₁₀

IUPAC Name

3,4,5-trihydroxy-6-({9-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid

InChI Key

AAJFARBDABAXSP-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C19H16O10/c20-7-1-3-10-11(5-7)9-4-2-8(6-12(9)28-18(10)26)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)

SMILES

OC1C(O)C(OC2=CC3=C(C=C2)C2=C(C=CC(O)=C2)C(=O)O3)OC(C1O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.93e+00 g/l
LogS (ALOGPS): -2.32
LogP (ALOGPS): 0.54
Hydrogen Acceptors: 9
Hydrogen Donors: 5
Rotatable Bond Count: 3
Polar Surface Area: 162.98000000000002
Refractivity: 92.91269999999997
Polarizability: 37.90298216859357
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.6868267697279618
pKa (strongest acidic): 3.1837155867362994
Number of Rings: 4
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Ellagitannin metabolites
Sub-class: Urolithins (and ellagic acid metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Ellagic acid	Polyphenols	Phenolic acids	Hydroxybenzoic acids	Show Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum Type	Description	Splash Key	Deposition Date	View

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Ellagic acid	American cranberry	Fruit, Berries	Publications	Show
Ellagic acid	Blackberry	Fruit, Berries	Publications	Show
Ellagic acid	Cagaita	Fruit, Tropical fruits	Publications	Show
Ellagic acid	Common walnut	Nuts	Publications	Show
Ellagic acid	Cranberry	Fruit, Berries		Show
Ellagic acid	European chestnut	Nuts	Publications	Show
Ellagic acid	Grapes	Fruit, Berries		Show
Ellagic acid	Grumixama juice	Beverages, Non-alcoholic	Publications	Show
Ellagic acid	Jabuticaba	Fruit, Berries	Publications	Show
Ellagic acid	Peach	Fruit, Drupes		Show
Ellagic acid	Pecan nut	Nuts	Publications	Show
Ellagic acid	Pomegranate	Fruit, Tropical fruits	Publications	Show
Ellagic acid	Pomegranate juice	Beverages, Non-alcoholic	Publications	Show
Ellagic acid	Red raspberry	Fruit, Berries	Publications	Show
Ellagic acid	Strawberry	Fruit, Berries	Publications	Show
Ellagic acid	Whisky	Beverages, Alcoholic	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Ellagic acid		Isourolithin A-3-glucuronide	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₁₉H₁₆O₁₀	404.074346715	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Isourolithin A-3-glucuronide